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	hartrees
Energy at 0K	-245.105050
Energy at 298.15K	-245.109674
Nuclear repulsion energy	123.039879

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3052	7.13
2	A'	3043	2941	13.19
3	A'	1689	1632	170.08
4	A'	1492	1442	6.50
5	A'	1443	1395	2.75
6	A'	1187	1148	0.22
7	A'	993	960	97.72
8	A'	858	829	63.31
9	A'	648	626	150.77
10	A'	345	334	1.53
11	A"	3110	3006	19.17
12	A"	1478	1428	9.68
13	A"	1157	1119	0.82
14	A"	367	354	2.30
15	A"	181	175	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	1.326	0.334	0.000
O2	0.000	0.886	0.000
H3	1.985	1.196	0.000
H4	1.492	-0.276	0.888
H5	1.492	-0.276	-0.888
N6	-1.046	-0.049	0.000
O7	-0.700	-1.174	0.000

	C1	O2	H3	H4	H5	N6	O7
C1		1.4368	1.0852	1.0896	1.0896	2.4030	2.5259
O2	1.4368		2.0087	2.0892	2.0892	1.4034	2.1765
H3	1.0852	2.0087		1.7885	1.7885	3.2767	3.5817
H4	1.0896	2.0892	1.7885		1.7754	2.6982	2.5297
H5	1.0896	2.0892	1.7885	1.7754		2.6982	2.5297
N6	2.4030	1.4034	3.2767	2.6982	2.6982		1.1773
O7	2.5259	2.1765	3.5817	2.5297	2.5297	1.1773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	O2	N6	115.570	O2	C1	H3	104.731
O2	C1	H4	110.825	O2	C1	H5	110.825
O2	N6	O7	114.716	H3	C1	H4	110.647
H3	C1	H5	110.647	H4	C1	H5	109.121

All results from a given calculation for CH₃ONO (Methyl nitrite)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken	ESP
1	C	-0.117	0.246
2	O	-0.184	-0.207
3	H	0.113	-0.004
4	H	0.097	0.021
5	H	0.097	0.021
6	N	0.154	0.044
7	O	-0.161	-0.121

	x	y	z	Total
	2.126	0.138	0.000	2.130
CHELPG
AIM
ESP	2.021	0.105	0.000	2.024

	x	y	z
x	5.497	1.471	0.000
y	1.471	4.611	0.000
z	0.000	0.000	3.144

<r²>	66.120
(<r²>)^1/2	8.131

All results from a given calculation for CH3ONO (Methyl nitrite)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for CH₃ONO (Methyl nitrite)